benzyl 2-(9H-fluoren-9-yl)-4-(methoxycarbonylamino)-3-propan-2-yloxybutanoate

C29H31NO5 — CID 175135443

IUPACbenzyl 2-(9H-fluoren-9-yl)-4-(methoxycarbonylamino)-3-propan-2-yloxybutanoate
SMILESCOC(=O)NCC(OC(C)C)C(C(=O)OCc1ccccc1)C1c2ccccc2-c2ccccc21
InChIInChI=1S/C29H31NO5/c1-19(2)35-25(17-30-29(32)33-3)27(28(31)34-18-20-11-5-4-6-12-20)26-23-15-9-7-13-21(23)22-14-8-10-16-24(22)26/h4-16,19,25-27H,17-18H2,1-3H3,(H,30,32)
InChIKeyPLBWNOJQTRSUAF-UHFFFAOYSA-N
MW473.57 g/mol
LogP5.31
Rot. Bonds9

About benzyl 2-(9H-fluoren-9-yl)-4-(methoxycarbonylamino)-3-propan-2-yloxybutanoate

benzyl 2-(9H-fluoren-9-yl)-4-(methoxycarbonylamino)-3-propan-2-yloxybutanoate (PubChem CID 175135443) has the molecular formula C29H31NO5 and a molecular weight of 473.57 g/mol. Its IUPAC name is benzyl 2-(9H-fluoren-9-yl)-4-(methoxycarbonylamino)-3-propan-2-yloxybutanoate.

Molecular Properties

Compound Namebenzyl 2-(9H-fluoren-9-yl)-4-(methoxycarbonylamino)-3-propan-2-yloxybutanoate
PubChem CID175135443
Molecular FormulaC29H31NO5
Molecular Weight473.57 g/mol
Exact Mass473.22
IUPAC Namebenzyl 2-(9H-fluoren-9-yl)-4-(methoxycarbonylamino)-3-propan-2-yloxybutanoate
SMILESCOC(=O)NCC(OC(C)C)C(C(=O)OCc1ccccc1)C1c2ccccc2-c2ccccc21
InChIInChI=1S/C29H31NO5/c1-19(2)35-25(17-30-29(32)33-3)27(28(31)34-18-20-11-5-4-6-12-20)26-23-15-9-7-13-21(23)22-14-8-10-16-24(22)26/h4-16,19,25-27H,17-18H2,1-3H3,(H,30,32)
InChIKeyPLBWNOJQTRSUAF-UHFFFAOYSA-N
XLogP5.31
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.57
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl (2S)-2-cyclopropylpropanoate
CID 59779045
ethyl 2-(9H-fluoren-9-yl)-3-methylbutanoate
CID 141437716
benzyl N-[(2S)-2-aminopropyl]carbamate
CID 45072682
benzyl N-[(2R)-3-(1-hydroxy-3-oxo-1H-isoindol-2-yl)butan-2-yl]carbamate
CID 139406680
benzyl N-(methoxycarbonylamino)carbamate
CID 71669783
benzyl (2S)-2-[[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]methoxy]propanoate
CID 169224942
benzyl 1-propan-2-yloxyethyl carbonate
CID 118149586
4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(phenylmethoxycarbonylamino)butanoic acid
CID 3337413
benzyl N-[(2S)-2-(2-methoxyethylamino)propyl]carbamate
CID 167763104
(2R)-2-[[[(1R)-1-(9H-fluoren-9-yl)ethoxy]carbonylamino]methyl]-4-methylpentanoic acid
CID 71654615
benzyl (2S)-2-aminopropanoate
CID 726858
benzyl (2R)-2-methyl-3-(methylamino)propanoate
CID 131170402

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(9H-fluoren-9-yl)-4-(methoxycarbonylamino)-3-propan-2-yloxybutanoate?
The IUPAC name of benzyl 2-(9H-fluoren-9-yl)-4-(methoxycarbonylamino)-3-propan-2-yloxybutanoate (CID 175135443) is benzyl 2-(9H-fluoren-9-yl)-4-(methoxycarbonylamino)-3-propan-2-yloxybutanoate.
What is the SMILES notation for benzyl 2-(9H-fluoren-9-yl)-4-(methoxycarbonylamino)-3-propan-2-yloxybutanoate?
The canonical SMILES for benzyl 2-(9H-fluoren-9-yl)-4-(methoxycarbonylamino)-3-propan-2-yloxybutanoate is COC(=O)NCC(OC(C)C)C(C(=O)OCc1ccccc1)C1c2ccccc2-c2ccccc21.
What is the InChIKey of benzyl 2-(9H-fluoren-9-yl)-4-(methoxycarbonylamino)-3-propan-2-yloxybutanoate?
The InChIKey is PLBWNOJQTRSUAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31NO5/c1-19(2)35-25(17-30-29(32)33-3)27(28(31)34-18-20-11-5-4-6-12-20)26-23-15-9-7-13-21(23)22-14-8-10-16-24(22)26/h4-16,19,25-27H,17-18H2,1-3H3,(H,30,32).
What are the key properties of benzyl 2-(9H-fluoren-9-yl)-4-(methoxycarbonylamino)-3-propan-2-yloxybutanoate?
benzyl 2-(9H-fluoren-9-yl)-4-(methoxycarbonylamino)-3-propan-2-yloxybutanoate has a molecular weight of 473.57 g/mol, XLogP of 5.31, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(9H-fluoren-9-yl)-4-(methoxycarbonylamino)-3-propan-2-yloxybutanoate is sourced from PubChem (CID 175135443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).